FMO DATABASE

FMODB ID: 1N51Z

Calculation Name: 1R52-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1R52

Chain ID: A

ChEMBL ID:

UniProt ID: P28777

Base Structure: X-ray

Registration Date: 2023-09-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	283
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3733330.323175
FMO2-HF: Nuclear repulsion	3624163.723258
FMO2-HF: Total energy	-109166.599917
FMO2-MP2: Total energy	-109478.741997

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
0.135	0.739	9.456	-4.197	-5.863	-0.008

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.001

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	THR	0	-0.041	-0.032	1.545	0.509	-0.128	8.929	-4.020	-4.271	0.008
4	A	4	PHE	0	-0.044	-0.020	2.861	-1.267	-0.026	0.527	-0.177	-1.592	-0.016
5	A	5	GLY	0	0.075	0.042	5.535	-0.178	-0.178	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.909	0.945	6.596	0.216	0.216	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.066	-0.035	8.940	-0.021	-0.021	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.013	0.005	12.115	-0.042	-0.042	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.820	0.911	7.361	-0.408	-0.408	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.032	0.017	7.533	-0.124	-0.124	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.021	0.018	5.534	-0.074	-0.074	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.056	-0.019	6.700	0.100	0.100	0.000	0.000	0.000	0.000
13	A	13	TYR	0	0.023	0.014	8.163	-0.187	-0.187	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.044	-0.020	10.634	0.081	0.081	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.921	-0.934	12.214	-0.467	-0.467	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.002	-0.014	14.320	0.013	0.013	0.000	0.000	0.000	0.000
17	A	17	HIS	0	-0.009	-0.006	16.592	0.015	0.015	0.000	0.000	0.000	0.000
18	A	18	CYS	0	-0.058	-0.025	17.091	0.039	0.039	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.960	0.992	19.487	0.107	0.107	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.031	-0.015	19.164	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.007	0.019	14.356	-0.018	-0.018	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.005	0.000	14.091	0.059	0.059	0.000	0.000	0.000	0.000
23	A	23	CYS	0	-0.045	-0.054	10.763	-0.142	-0.142	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.001	0.027	10.365	0.081	0.081	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.009	-0.006	10.239	-0.022	-0.022	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.846	-0.933	10.923	0.121	0.121	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.021	0.016	12.368	0.034	0.034	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.050	-0.010	14.741	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.021	0.024	17.368	0.003	0.003	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.036	0.026	20.761	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.004	-0.008	23.450	0.004	0.004	0.000	0.000	0.000	0.000
32	A	32	MET	0	-0.024	-0.015	20.616	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.003	0.001	25.029	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.027	-0.005	20.015	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.009	0.003	24.716	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.762	-0.899	23.521	-0.127	-0.127	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.060	-0.028	24.808	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.781	-0.867	23.754	-0.101	-0.101	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.013	0.002	19.562	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.034	-0.013	22.390	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.059	0.026	24.616	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	42	GLN	0	0.076	0.020	20.705	0.011	0.011	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.026	-0.014	18.939	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.022	-0.017	22.505	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.767	0.887	24.363	0.171	0.171	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.963	1.000	17.598	0.386	0.386	0.000	0.000	0.000	0.000
47	A	47	ARG	0	-0.091	0.018	22.765	0.000	0.000	0.000	0.000	0.000	0.000
48	A	61	ASP	-1	-0.907	-0.986	22.262	-0.242	-0.242	0.000	0.000	0.000	0.000
49	A	62	ARG	1	0.891	0.919	23.831	0.118	0.118	0.000	0.000	0.000	0.000
50	A	63	VAL	0	0.034	0.014	20.255	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	64	GLU	-1	-0.944	-0.959	21.571	-0.116	-0.116	0.000	0.000	0.000	0.000
52	A	65	ILE	0	-0.034	-0.017	20.379	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	66	GLN	0	-0.062	-0.043	19.325	0.003	0.003	0.000	0.000	0.000	0.000
54	A	67	SER	0	-0.012	-0.025	17.863	0.006	0.006	0.000	0.000	0.000	0.000
55	A	68	GLY	0	0.041	0.013	19.574	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	69	THR	0	-0.016	-0.006	20.465	0.006	0.006	0.000	0.000	0.000	0.000
57	A	70	GLU	-1	-0.907	-0.948	23.846	-0.034	-0.034	0.000	0.000	0.000	0.000
58	A	71	PHE	0	-0.033	-0.021	27.468	0.002	0.002	0.000	0.000	0.000	0.000
59	A	72	GLY	0	0.008	0.012	27.631	0.001	0.001	0.000	0.000	0.000	0.000
60	A	73	LYS	1	0.908	0.955	26.515	0.041	0.041	0.000	0.000	0.000	0.000
61	A	74	THR	0	-0.005	-0.010	21.317	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	75	LEU	0	0.008	-0.014	22.376	0.008	0.008	0.000	0.000	0.000	0.000
63	A	76	GLY	0	-0.041	-0.007	20.179	0.007	0.007	0.000	0.000	0.000	0.000
64	A	77	THR	0	-0.015	-0.005	18.239	0.009	0.009	0.000	0.000	0.000	0.000
65	A	78	PRO	0	0.018	-0.008	14.130	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	79	ILE	0	0.012	0.032	15.255	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	80	ALA	0	0.003	0.012	14.899	-0.033	-0.033	0.000	0.000	0.000	0.000
68	A	81	MET	0	-0.034	0.005	15.405	0.018	0.018	0.000	0.000	0.000	0.000
69	A	82	MET	0	0.024	0.017	16.142	-0.043	-0.043	0.000	0.000	0.000	0.000
70	A	83	ILE	0	0.010	-0.001	17.122	0.026	0.026	0.000	0.000	0.000	0.000
71	A	84	LYS	1	0.964	0.983	19.950	0.128	0.128	0.000	0.000	0.000	0.000
72	A	128	GLU	-1	-0.871	-0.941	11.214	-0.532	-0.532	0.000	0.000	0.000	0.000
73	A	129	THR	0	-0.046	-0.039	11.009	-0.160	-0.160	0.000	0.000	0.000	0.000
74	A	130	ILE	0	0.048	0.016	13.163	0.037	0.037	0.000	0.000	0.000	0.000
75	A	131	GLY	0	0.068	0.035	12.366	0.052	0.052	0.000	0.000	0.000	0.000
76	A	132	ARG	1	0.859	0.894	8.291	1.523	1.523	0.000	0.000	0.000	0.000
77	A	133	VAL	0	0.002	-0.004	12.839	0.082	0.082	0.000	0.000	0.000	0.000
78	A	134	ALA	0	0.023	0.007	15.797	0.052	0.052	0.000	0.000	0.000	0.000
79	A	135	SER	0	-0.002	0.002	12.505	0.056	0.056	0.000	0.000	0.000	0.000
80	A	136	GLY	0	0.026	0.002	14.474	0.052	0.052	0.000	0.000	0.000	0.000
81	A	137	ALA	0	0.018	0.016	15.888	0.046	0.046	0.000	0.000	0.000	0.000
82	A	138	ILE	0	-0.020	-0.005	16.201	0.031	0.031	0.000	0.000	0.000	0.000
83	A	139	ALA	0	-0.012	-0.008	15.395	0.031	0.031	0.000	0.000	0.000	0.000
84	A	140	GLU	-1	-0.844	-0.924	17.395	-0.156	-0.156	0.000	0.000	0.000	0.000
85	A	141	LYS	1	0.800	0.883	20.529	0.106	0.106	0.000	0.000	0.000	0.000
86	A	142	PHE	0	0.009	-0.019	18.950	0.015	0.015	0.000	0.000	0.000	0.000
87	A	143	LEU	0	0.023	0.009	18.817	0.013	0.013	0.000	0.000	0.000	0.000
88	A	144	ALA	0	0.011	0.059	22.498	0.008	0.008	0.000	0.000	0.000	0.000
89	A	145	GLN	0	-0.085	-0.050	25.047	0.009	0.009	0.000	0.000	0.000	0.000
90	A	146	ASN	0	-0.079	-0.039	23.703	0.010	0.010	0.000	0.000	0.000	0.000
91	A	147	SER	0	-0.048	-0.076	24.895	0.005	0.005	0.000	0.000	0.000	0.000
92	A	148	ASN	0	-0.015	0.001	27.048	0.001	0.001	0.000	0.000	0.000	0.000
93	A	149	VAL	0	0.054	0.057	23.064	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	150	GLU	-1	-0.908	-0.949	26.097	-0.079	-0.079	0.000	0.000	0.000	0.000
95	A	151	ILE	0	0.006	-0.004	19.927	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	152	VAL	0	-0.056	-0.026	23.885	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	153	ALA	0	0.025	0.016	22.122	0.001	0.001	0.000	0.000	0.000	0.000
98	A	154	PHE	0	-0.041	-0.038	24.222	0.004	0.004	0.000	0.000	0.000	0.000
99	A	155	VAL	0	0.015	0.016	25.897	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	156	THR	0	0.011	-0.026	27.165	0.010	0.010	0.000	0.000	0.000	0.000
101	A	157	GLN	0	-0.021	-0.024	27.891	0.010	0.010	0.000	0.000	0.000	0.000
102	A	158	ILE	0	-0.004	-0.005	27.313	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	159	GLY	0	0.032	0.018	28.677	0.009	0.009	0.000	0.000	0.000	0.000
104	A	160	GLU	-1	-0.998	-1.005	30.460	-0.068	-0.068	0.000	0.000	0.000	0.000
105	A	161	ILE	0	-0.041	-0.001	33.189	0.005	0.005	0.000	0.000	0.000	0.000
106	A	162	LYS	1	0.954	0.962	30.731	0.069	0.069	0.000	0.000	0.000	0.000
107	A	163	MET	0	-0.012	0.007	31.223	0.005	0.005	0.000	0.000	0.000	0.000
108	A	164	ASN	0	-0.020	-0.009	32.939	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	165	ARG	1	0.855	0.905	26.742	0.100	0.100	0.000	0.000	0.000	0.000
110	A	166	ASP	-1	-0.809	-0.901	31.297	-0.048	-0.048	0.000	0.000	0.000	0.000
111	A	167	SER	0	-0.070	-0.046	31.046	0.000	0.000	0.000	0.000	0.000	0.000
112	A	168	PHE	0	-0.015	-0.024	32.891	0.003	0.003	0.000	0.000	0.000	0.000
113	A	169	ASP	-1	-0.820	-0.891	36.290	-0.046	-0.046	0.000	0.000	0.000	0.000
114	A	170	PRO	0	0.006	-0.017	36.948	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	171	GLU	-1	-0.951	-0.975	38.531	-0.049	-0.049	0.000	0.000	0.000	0.000
116	A	172	PHE	0	-0.002	0.006	29.206	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	173	GLN	0	-0.015	-0.029	32.169	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	174	HIS	0	0.029	0.026	34.505	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	175	LEU	0	-0.008	0.001	31.803	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	176	LEU	0	-0.007	0.001	28.350	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	177	ASN	0	0.037	0.026	30.931	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	178	THR	0	-0.041	-0.024	33.443	0.000	0.000	0.000	0.000	0.000	0.000
123	A	179	ILE	0	-0.137	-0.026	29.629	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	180	THR	0	0.089	0.045	30.343	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	181	ARG	1	0.895	0.926	22.500	0.157	0.157	0.000	0.000	0.000	0.000
126	A	182	GLU	-1	-0.922	-0.946	29.371	-0.082	-0.082	0.000	0.000	0.000	0.000
127	A	183	LYS	1	0.979	0.972	32.755	0.073	0.073	0.000	0.000	0.000	0.000
128	A	184	VAL	0	-0.021	0.006	28.138	0.001	0.001	0.000	0.000	0.000	0.000
129	A	185	ASP	-1	-0.829	-0.930	29.110	-0.144	-0.144	0.000	0.000	0.000	0.000
130	A	186	SER	0	-0.063	-0.022	31.684	0.004	0.004	0.000	0.000	0.000	0.000
131	A	187	MET	0	-0.047	-0.014	33.842	0.004	0.004	0.000	0.000	0.000	0.000
132	A	188	GLY	0	0.020	0.016	34.197	0.002	0.002	0.000	0.000	0.000	0.000
133	A	189	PRO	0	-0.031	-0.043	30.295	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	190	ILE	0	-0.029	-0.005	29.328	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	191	ARG	1	0.811	0.911	24.815	0.175	0.175	0.000	0.000	0.000	0.000
136	A	192	CYS	0	0.015	0.015	29.588	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	193	PRO	0	-0.017	-0.012	31.024	0.004	0.004	0.000	0.000	0.000	0.000
138	A	194	ASP	-1	-0.728	-0.843	34.063	-0.063	-0.063	0.000	0.000	0.000	0.000
139	A	195	ALA	0	0.041	-0.008	36.530	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	196	SER	0	-0.107	-0.053	39.299	0.002	0.002	0.000	0.000	0.000	0.000
141	A	197	VAL	0	0.014	-0.015	35.476	0.001	0.001	0.000	0.000	0.000	0.000
142	A	198	ALA	0	0.021	0.016	34.893	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	199	GLY	0	0.040	0.010	35.542	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	200	LEU	0	0.006	-0.002	37.595	0.000	0.000	0.000	0.000	0.000	0.000
145	A	201	MET	0	0.010	0.037	31.595	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	202	VAL	0	0.022	0.019	33.518	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	203	LYS	1	0.960	0.980	34.895	0.060	0.060	0.000	0.000	0.000	0.000
148	A	204	GLU	-1	-0.876	-0.941	32.655	-0.081	-0.081	0.000	0.000	0.000	0.000
149	A	205	ILE	0	-0.044	-0.047	29.416	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	206	GLU	-1	-0.912	-0.966	32.552	-0.097	-0.097	0.000	0.000	0.000	0.000
151	A	207	LYS	1	0.895	0.962	35.506	0.074	0.074	0.000	0.000	0.000	0.000
152	A	208	TYR	0	0.007	-0.006	31.484	0.003	0.003	0.000	0.000	0.000	0.000
153	A	209	ARG	1	0.952	0.987	30.202	0.112	0.112	0.000	0.000	0.000	0.000
154	A	210	GLY	0	-0.012	0.008	33.435	0.002	0.002	0.000	0.000	0.000	0.000
155	A	211	ASN	0	-0.118	-0.075	34.885	0.001	0.001	0.000	0.000	0.000	0.000
156	A	212	LYS	1	0.914	0.968	32.711	0.071	0.071	0.000	0.000	0.000	0.000
157	A	213	ASP	-1	-0.849	-0.905	29.765	-0.096	-0.096	0.000	0.000	0.000	0.000
158	A	214	SER	0	-0.107	-0.091	26.297	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	215	ILE	0	0.032	-0.007	27.308	0.005	0.005	0.000	0.000	0.000	0.000
160	A	216	GLY	0	0.004	0.014	24.243	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	217	GLY	0	-0.003	-0.030	23.826	0.016	0.016	0.000	0.000	0.000	0.000
162	A	218	VAL	0	-0.033	-0.002	23.631	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	219	VAL	0	-0.010	0.016	21.503	0.008	0.008	0.000	0.000	0.000	0.000
164	A	220	THR	0	-0.020	-0.028	23.083	0.001	0.001	0.000	0.000	0.000	0.000
165	A	221	CYS	0	-0.053	-0.013	20.224	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	222	VAL	0	0.028	0.018	23.354	0.009	0.009	0.000	0.000	0.000	0.000
167	A	223	VAL	0	-0.017	-0.023	21.216	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	224	ARG	1	0.807	0.890	24.623	0.084	0.084	0.000	0.000	0.000	0.000
169	A	225	ASN	0	-0.001	-0.018	27.083	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	226	LEU	0	-0.045	0.002	21.574	0.002	0.002	0.000	0.000	0.000	0.000
171	A	227	PRO	0	0.057	0.028	24.011	0.003	0.003	0.000	0.000	0.000	0.000
172	A	228	THR	0	0.043	0.026	24.889	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	229	GLY	0	-0.041	-0.020	24.227	0.003	0.003	0.000	0.000	0.000	0.000
174	A	230	LEU	0	-0.012	-0.003	19.795	0.010	0.010	0.000	0.000	0.000	0.000
175	A	231	GLY	0	0.030	0.007	17.715	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	232	GLU	-1	-0.855	-0.900	14.720	0.110	0.110	0.000	0.000	0.000	0.000
177	A	233	PRO	0	0.003	-0.012	16.672	0.008	0.008	0.000	0.000	0.000	0.000
178	A	234	CYS	0	-0.035	0.002	17.646	0.006	0.006	0.000	0.000	0.000	0.000
179	A	235	PHE	0	-0.025	-0.039	13.320	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	236	ASP	-1	-0.881	-0.930	11.319	0.253	0.253	0.000	0.000	0.000	0.000
181	A	237	LYS	1	0.881	0.974	14.147	-0.043	-0.043	0.000	0.000	0.000	0.000
182	A	238	LEU	0	0.072	0.036	16.150	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	239	GLU	-1	-0.819	-0.940	16.430	-0.025	-0.025	0.000	0.000	0.000	0.000
184	A	240	ALA	0	-0.013	-0.002	14.695	-0.030	-0.030	0.000	0.000	0.000	0.000
185	A	241	MET	0	-0.017	0.017	9.428	-0.051	-0.051	0.000	0.000	0.000	0.000
186	A	242	LEU	0	0.006	-0.010	12.079	-0.077	-0.077	0.000	0.000	0.000	0.000
187	A	243	ALA	0	-0.013	-0.001	14.066	-0.065	-0.065	0.000	0.000	0.000	0.000
188	A	244	HIS	0	-0.022	-0.010	5.720	-0.015	-0.015	0.000	0.000	0.000	0.000
189	A	245	ALA	0	0.008	0.000	9.629	-0.232	-0.232	0.000	0.000	0.000	0.000
190	A	246	MET	0	-0.033	0.005	10.830	-0.177	-0.177	0.000	0.000	0.000	0.000
191	A	247	LEU	0	0.010	0.011	11.781	-0.033	-0.033	0.000	0.000	0.000	0.000
192	A	248	SER	0	-0.053	0.018	7.603	-0.132	-0.132	0.000	0.000	0.000	0.000
193	A	249	ILE	0	-0.016	-0.011	9.397	-0.187	-0.187	0.000	0.000	0.000	0.000
194	A	250	PRO	0	0.006	0.008	11.291	0.093	0.093	0.000	0.000	0.000	0.000
195	A	251	ALA	0	-0.027	-0.023	12.963	0.065	0.065	0.000	0.000	0.000	0.000
196	A	252	SER	0	-0.010	0.001	13.612	0.077	0.077	0.000	0.000	0.000	0.000
197	A	253	LYS	1	0.895	0.939	15.293	0.209	0.209	0.000	0.000	0.000	0.000
198	A	254	GLY	0	0.041	0.005	17.216	0.037	0.037	0.000	0.000	0.000	0.000
199	A	255	PHE	0	0.021	-0.001	16.895	-0.034	-0.034	0.000	0.000	0.000	0.000
200	A	256	GLU	-1	-0.844	-0.900	18.898	-0.074	-0.074	0.000	0.000	0.000	0.000
201	A	257	ILE	0	0.023	-0.007	20.837	-0.013	-0.013	0.000	0.000	0.000	0.000
202	A	258	GLY	0	0.051	0.032	23.261	0.009	0.009	0.000	0.000	0.000	0.000
203	A	259	SER	0	-0.019	-0.008	26.840	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	260	GLY	0	-0.025	0.001	25.698	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	261	PHE	0	-0.009	-0.030	22.706	0.008	0.008	0.000	0.000	0.000	0.000
206	A	262	GLN	0	0.021	0.018	27.801	0.008	0.008	0.000	0.000	0.000	0.000
207	A	263	GLY	0	0.033	0.003	30.595	0.005	0.005	0.000	0.000	0.000	0.000
208	A	264	VAL	0	-0.018	-0.005	29.170	0.005	0.005	0.000	0.000	0.000	0.000
209	A	265	SER	0	-0.117	-0.051	32.131	0.005	0.005	0.000	0.000	0.000	0.000
210	A	266	VAL	0	0.011	0.021	35.101	0.002	0.002	0.000	0.000	0.000	0.000
211	A	267	PRO	0	0.019	0.007	35.950	0.001	0.001	0.000	0.000	0.000	0.000
212	A	268	GLY	0	0.037	0.009	36.288	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	269	SER	0	-0.001	-0.009	37.361	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	270	LYN	0	0.053	0.019	39.215	0.000	0.000	0.000	0.000	0.000	0.000
215	A	271	HIS	0	-0.035	0.017	32.097	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	272	ASN	0	-0.076	-0.053	34.947	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	273	ASP	-1	-0.881	-0.927	37.251	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	274	PRO	0	-0.020	-0.028	40.034	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	275	PHE	0	0.011	0.012	41.645	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	276	TYR	0	0.074	0.049	40.945	0.003	0.003	0.000	0.000	0.000	0.000
221	A	277	PHE	0	-0.006	-0.006	43.024	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	286	THR	0	-0.033	-0.039	41.321	0.001	0.001	0.000	0.000	0.000	0.000
223	A	287	LYS	1	0.869	0.948	34.448	0.016	0.016	0.000	0.000	0.000	0.000
224	A	288	THR	0	-0.015	0.006	35.148	0.001	0.001	0.000	0.000	0.000	0.000
225	A	289	ASN	0	0.058	0.026	28.828	0.002	0.002	0.000	0.000	0.000	0.000
226	A	290	ASN	0	0.088	0.098	31.191	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	291	SER	0	-0.020	-0.003	27.817	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	292	GLY	0	0.054	0.012	25.531	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	293	GLY	0	0.021	0.024	24.751	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	294	VAL	0	-0.033	-0.006	21.675	0.005	0.005	0.000	0.000	0.000	0.000
231	A	295	GLN	0	0.027	-0.004	24.936	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	296	GLY	0	-0.032	-0.014	24.941	0.004	0.004	0.000	0.000	0.000	0.000
233	A	297	GLY	0	-0.010	-0.015	21.020	0.008	0.008	0.000	0.000	0.000	0.000
234	A	298	ILE	0	0.004	-0.006	20.314	0.008	0.008	0.000	0.000	0.000	0.000
235	A	299	SER	0	-0.004	-0.024	22.255	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	300	ASN	0	0.045	0.011	24.050	0.003	0.003	0.000	0.000	0.000	0.000
237	A	301	GLY	0	0.017	0.010	27.162	0.001	0.001	0.000	0.000	0.000	0.000
238	A	302	GLU	-1	-1.017	-0.991	28.951	-0.031	-0.031	0.000	0.000	0.000	0.000
239	A	303	ASN	0	-0.008	-0.023	27.799	0.000	0.000	0.000	0.000	0.000	0.000
240	A	304	ILE	0	0.002	0.013	21.425	0.003	0.003	0.000	0.000	0.000	0.000
241	A	305	TYR	0	-0.093	-0.099	24.260	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	306	PHE	0	0.008	-0.002	18.687	0.006	0.006	0.000	0.000	0.000	0.000
243	A	307	SER	0	-0.004	0.020	22.234	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	308	VAL	0	0.005	0.003	17.407	0.000	0.000	0.000	0.000	0.000	0.000
245	A	309	PRO	0	-0.011	0.018	19.461	0.001	0.001	0.000	0.000	0.000	0.000
246	A	310	PHE	0	0.020	-0.012	16.511	-0.033	-0.033	0.000	0.000	0.000	0.000
247	A	311	LYS	1	0.899	0.942	17.017	0.288	0.288	0.000	0.000	0.000	0.000
248	A	312	SER	0	0.048	0.014	20.492	-0.027	-0.027	0.000	0.000	0.000	0.000
249	A	313	VAL	0	-0.013	0.019	19.202	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	337	ARG	1	0.979	0.982	21.448	0.199	0.199	0.000	0.000	0.000	0.000
251	A	338	HIS	0	0.016	0.009	22.780	-0.015	-0.015	0.000	0.000	0.000	0.000
252	A	339	ASP	-1	-0.859	-0.924	21.964	-0.256	-0.256	0.000	0.000	0.000	0.000
253	A	340	PRO	0	-0.031	-0.020	25.138	0.008	0.008	0.000	0.000	0.000	0.000
254	A	341	ALA	0	-0.027	0.004	26.264	0.001	0.001	0.000	0.000	0.000	0.000
255	A	342	VAL	0	0.034	0.010	20.046	-0.010	-0.010	0.000	0.000	0.000	0.000
256	A	343	THR	0	-0.002	0.015	21.826	-0.024	-0.024	0.000	0.000	0.000	0.000
257	A	344	PRO	0	0.044	0.011	23.039	-0.013	-0.013	0.000	0.000	0.000	0.000
258	A	345	ARG	1	0.932	0.974	21.645	0.249	0.249	0.000	0.000	0.000	0.000
259	A	346	ALA	0	0.037	0.029	19.009	-0.027	-0.027	0.000	0.000	0.000	0.000
260	A	347	ILE	0	-0.031	0.008	19.363	-0.021	-0.021	0.000	0.000	0.000	0.000
261	A	348	PRO	0	0.046	0.017	20.264	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	349	ILE	0	-0.030	-0.014	14.679	-0.024	-0.024	0.000	0.000	0.000	0.000
263	A	350	VAL	0	0.034	-0.004	15.654	-0.037	-0.037	0.000	0.000	0.000	0.000
264	A	351	GLU	-1	-0.760	-0.876	17.162	-0.182	-0.182	0.000	0.000	0.000	0.000
265	A	352	ALA	0	-0.015	0.003	15.352	0.019	0.019	0.000	0.000	0.000	0.000
266	A	353	MET	0	0.001	0.008	10.373	-0.067	-0.067	0.000	0.000	0.000	0.000
267	A	354	THR	0	0.029	-0.006	13.632	0.055	0.055	0.000	0.000	0.000	0.000
268	A	355	ALA	0	0.020	0.009	16.372	0.044	0.044	0.000	0.000	0.000	0.000
269	A	356	LEU	0	-0.042	-0.012	10.795	0.033	0.033	0.000	0.000	0.000	0.000
270	A	357	VAL	0	0.004	0.000	12.089	0.066	0.066	0.000	0.000	0.000	0.000
271	A	358	LEU	0	0.005	-0.002	13.728	0.054	0.054	0.000	0.000	0.000	0.000
272	A	359	ALA	0	0.008	0.006	15.676	0.024	0.024	0.000	0.000	0.000	0.000
273	A	360	ASP	-1	-0.766	-0.885	10.709	0.386	0.386	0.000	0.000	0.000	0.000
274	A	361	ALA	0	0.007	0.002	14.037	0.025	0.025	0.000	0.000	0.000	0.000
275	A	362	LEU	0	-0.016	0.008	16.224	0.001	0.001	0.000	0.000	0.000	0.000
276	A	363	LEU	0	-0.038	-0.020	15.280	0.002	0.002	0.000	0.000	0.000	0.000
277	A	364	ILE	0	-0.021	-0.025	12.547	0.005	0.005	0.000	0.000	0.000	0.000
278	A	365	GLN	0	-0.018	0.011	16.880	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	366	LYS	1	1.023	1.004	20.274	-0.020	-0.020	0.000	0.000	0.000	0.000
280	A	367	ALA	0	-0.100	-0.046	18.624	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	368	ARG	1	0.829	0.880	15.709	-0.108	-0.108	0.000	0.000	0.000	0.000
282	A	369	ASP	-1	-0.906	-0.933	22.109	0.021	0.021	0.000	0.000	0.000	0.000
283	A	370	PHE	0	-0.104	-0.036	23.300	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)